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PUBCHEM-ZINC04634850

 MMsINC code: MMs03143804
Type: Neutral
Formula: C19H22N2O3
SMILES:   OC(=O)C(n1ccnc1)CC(=O)c1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C19H22N2O3/c22-18(12-17(19(23)24)21-11-10-20-13-21)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h6-11,13-14,17H,1-5,12H2,(H,23,24)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=45.9159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.396 g/mol  logS: -4.8081  SlogP: 3.925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566561  Sterimol/B1: 2.59415  Sterimol/B2: 2.96942  Sterimol/B3: 4.49438
  Sterimol/B4: 6.2917  Sterimol/L: 17.6021 
 
 Surface and Volume Properties
  Accessible surface: 581.046  Positive charged surface: 400.571  Negative charged surface: 180.475  Volume: 321.5
  Hydrophobic surface: 446.071  Hydrophilic surface: 134.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03143805
PUBCHEM-ZINC04634850